3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine

C7H12ClF2NO2S — CID 114801860

IUPAC3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C7H12ClF2NO2S/c8-3-1-6-2-4-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeyGPLXBMHGOQVLOI-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.49
Rot. Bonds4

About 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine

3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine (PubChem CID 114801860) has the molecular formula C7H12ClF2NO2S and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine
PubChem CID114801860
Molecular FormulaC7H12ClF2NO2S
Molecular Weight247.69 g/mol
Exact Mass247.02
IUPAC Name3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C7H12ClF2NO2S/c8-3-1-6-2-4-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2
InChIKeyGPLXBMHGOQVLOI-UHFFFAOYSA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine (CID 114801860) is 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine is O=S(=O)(C(F)F)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The InChIKey is GPLXBMHGOQVLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2NO2S/c8-3-1-6-2-4-11(5-6)14(12,13)7(9)10/h6-7H,1-5H2.
What are the key properties of 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine?
3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine has a molecular weight of 247.69 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(difluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 114801860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).